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Compound Detail

CHEMBL3329769

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COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329769
Phase Preclinical
Structure Type MOL
InChI Key ZMOAYVPFKZSDGH-CMDGGOBGSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
5.09
ALogP
5
HBA
1
HBD
65.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O3
MW 453.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 6.96
Ki 2 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 Ki 8.11 8.11 7.8 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 Ki 7.58 7.58 26.0 1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 6.96 6.96 110.0 2
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial Ki = 7.8 nM 8.11 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial Ki = 26.0 nM 7.58 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 110.0 nM 6.96 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 110.0 nM 6.96 Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3)... 28601511
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 160.0 nM 6.8 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392

Literature References

PubMed DOI Target Context # Activities
25148392 10.1021/jm5009314 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 6
25148392 10.1021/jm5009314 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 2
25148392 10.1021/jm5009314 Unchecked 1
25148392 10.1021/jm5009314 NON-PROTEIN TARGET 1
28601511 10.1016/j.bmc.2017.05.055 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 1

Data from ChEMBL 36 via Core Engine